Octadecanal C18H36O structure – Flashcards
Flashcard maker : Alexandra Robertson
Contents
| Molecular Formula | C18H36O |
| Average mass | 268.478 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 321.3±5.0 °C at 760 mmHg |
| Flash Point | 154.5±6.6 °C |
| Molar Refractivity | 85.6±0.3 cm3 |
| Polarizability | 33.9±0.5 10-24cm3 |
| Surface Tension | 30.2±3.0 dyne/cm |
| Molar Volume | 323.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 321.3±5.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.3±3.0 kJ/mol |
| Flash Point: | 154.5±6.6 °C |
| Index of Refraction: | 1.443 |
| Molar Refractivity: | 85.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 16 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 8.35 |
| ACD/LogD (pH 5.5): | 8.13 |
| ACD/BCF (pH 5.5): | 884035.69 |
| ACD/KOC (pH 5.5): | 628134.00 |
| ACD/LogD (pH 7.4): | 8.13 |
| ACD/BCF (pH 7.4): | 884035.69 |
| ACD/KOC (pH 7.4): | 628134.00 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 33.9±0.5 10-24cm3 |
| Surface Tension: | 30.2±3.0 dyne/cm |
| Molar Volume: | 323.0±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.50 (Adapted Stein & Brown method) Melting Pt (deg C): 73.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-005 (Modified Grain method) Subcooled liquid VP: 0.000221 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.005031 log Kow used: 7.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0074276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-003 atm-m3/mole Group Method: 1.51E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.435E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.69 (KowWin est) Log Kaw used: -0.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0128 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9265 (weeks ) Biowin4 (Primary Survey Model) : 3.9261 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1159 Biowin6 (MITI Non-Linear Model): 0.9880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9772 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0295 Pa (0.000221 mm Hg) Log Koa (Koawin est ): 8.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000102 Octanol/air (Koa) model: 4.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00366 Mackay model : 0.00808 Octanol/air (Koa) model: 0.00371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7877 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.803 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.686E+004 Log Koc: 4.429 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.362 (BCF = 230.3) log Kow used: 7.69 (estimated) Volatilization from Water: Henry LC: 0.0151 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.736 hours Half-Life from Model Lake : 156.3 hours (6.514 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.206 5.61 1000 Water 3.83 360 1000 Soil 28.4 720 1000 Sediment 67.6 3.24e+003 0 Persistence Time: 1.22e+003 hr
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